3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione

C15H19FN4O2S3 — CID 45355123

IUPAC3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
SMILESCCN(Cn1nc(Nc2ccc(F)cc2)sc1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19FN4O2S3/c1-2-19(13-7-8-25(21,22)9-13)10-20-15(23)24-14(18-20)17-12-5-3-11(16)4-6-12/h3-6,13H,2,7-10H2,1H3,(H,17,18)
InChIKeyKDKSVVQIWWDLBX-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.02
Rot. Bonds6

About 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione

3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione (PubChem CID 45355123) has the molecular formula C15H19FN4O2S3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
PubChem CID45355123
Molecular FormulaC15H19FN4O2S3
Molecular Weight402.54 g/mol
Exact Mass402.07
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
SMILESCCN(Cn1nc(Nc2ccc(F)cc2)sc1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19FN4O2S3/c1-2-19(13-7-8-25(21,22)9-13)10-20-15(23)24-14(18-20)17-12-5-3-11(16)4-6-12/h3-6,13H,2,7-10H2,1H3,(H,17,18)
InChIKeyKDKSVVQIWWDLBX-UHFFFAOYSA-N
XLogP3.02
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
CID 25490539
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576
5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956729
3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 42926861
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione
CID 9243273
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-fluorophenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955136
5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9243080
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 9243033
(3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 34483312

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione (CID 45355123) is 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione is CCN(Cn1nc(Nc2ccc(F)cc2)sc1=S)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione?
The InChIKey is KDKSVVQIWWDLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O2S3/c1-2-19(13-7-8-25(21,22)9-13)10-20-15(23)24-14(18-20)17-12-5-3-11(16)4-6-12/h3-6,13H,2,7-10H2,1H3,(H,17,18).
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione?
3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione has a molecular weight of 402.54 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 45355123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).